[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate

C22H30ClN5O5S — CID 86749915

About [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate

[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate (PubChem CID 86749915) has the molecular formula C22H30ClN5O5S and a molecular weight of 512.03 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate
• PubChem CID: 86749915
• Molecular Formula: C22H30ClN5O5S
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.17
• IUPAC Name: [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate
• SMILES: CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H]21
• InChI: InChI=1S/C22H30ClN5O5S/c1-5-27(6-2)9-10-28-16-11-15(23)7-8-18(16)34-21-20(32-14(4)30)19(31-13(3)29)17(12-25-26-24)33-22(21)28/h7-8,11,17,19-22H,5-6,9-10,12H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1
• InChIKey: GQKSZOJBHACVLX-MBMVPVEPSA-N
• XLogP: 3.86
• TPSA: 117.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate (CID 86749915) is [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate is CCN(CC)CCN1c2cc(Cl)ccc2S[C@H]2[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=[N+]=[N-])O[C@H]21.

What is the InChIKey of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?

The InChIKey is GQKSZOJBHACVLX-MBMVPVEPSA-N. The full InChI is InChI=1S/C22H30ClN5O5S/c1-5-27(6-2)9-10-28-16-11-15(23)7-8-18(16)34-21-20(32-14(4)30)19(31-13(3)29)17(12-25-26-24)33-22(21)28/h7-8,11,17,19-22H,5-6,9-10,12H2,1-4H3/t17-,19-,20+,21+,22-/m1/s1.

What are the key properties of [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate?

[(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate has a molecular weight of 512.03 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,4aS,10aR)-4-acetyloxy-2-(azidomethyl)-8-chloro-10-[2-(diethylamino)ethyl]-3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b][1,4]benzothiazin-3-yl] acetate is sourced from PubChem (CID 86749915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).